N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 773935
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c28-21(8-7-18-13-20-15-22-10-4-12-26(20)25-18)23-11-9-17-14-24-27(16-17)19-5-2-1-3-6-19/h1-3,5-6,13-14,16,22H,4,7-12,15H2,(H,23,28)
• InChIKey: WOITYOOYJOYWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.580599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6560661
• LogD (pH = 7.4): -0.034600783
• Log P: 1.2398099
• 摩尔折射率: 120.9163 cm^3
• 极化性: 42.301632 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.49
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7